tetracesium;bis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxy-4-methylcyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);4-(3-chloropyrazin-2-yl)cyclohexan-1-one;bis(4-(3-chloropyrazin-2-yl)-1-methylcyclohexan-1-ol);hydride;methane;oxido formate

C115H125Cl3Cs4N18O19 — CID 157476857

About tetracesium;bis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxy-4-methylcyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);4-(3-chloropyrazin-2-yl)cyclohexan-1-one;bis(4-(3-chloropyrazin-2-yl)-1-methylcyclohexan-1-ol);hydride;methane;oxido formate

tetracesium;bis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxy-4-methylcyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);4-(3-chloropyrazin-2-yl)cyclohexan-1-one;bis(4-(3-chloropyrazin-2-yl)-1-methylcyclohexan-1-ol);hydride;methane;oxido formate (PubChem CID 157476857) has the molecular formula C115H125Cl3Cs4N18O19 and a molecular weight of 2701.35 g/mol. Its IUPAC name is tetracesium;bis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxy-4-methylcyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);4-(3-chloropyrazin-2-yl)cyclohexan-1-one;bis(4-(3-chloropyrazin-2-yl)-1-methylcyclohexan-1-ol);hydride;methane;oxido formate.

Molecular Properties

• Compound Name: tetracesium;bis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxy-4-methylcyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);4-(3-chloropyrazin-2-yl)cyclohexan-1-one;bis(4-(3-chloropyrazin-2-yl)-1-methylcyclohexan-1-ol);hydride;methane;oxido formate
• PubChem CID: 157476857
• Molecular Formula: C115H125Cl3Cs4N18O19
• Molecular Weight: 2701.35 g/mol
• Exact Mass: 2698.47
• IUPAC Name: tetracesium;bis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxy-4-methylcyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);4-(3-chloropyrazin-2-yl)cyclohexan-1-one;bis(4-(3-chloropyrazin-2-yl)-1-methylcyclohexan-1-ol);hydride;methane;oxido formate
• SMILES: C.C.C.CC1(O)CCC(c2nccnc2Cl)CC1.CC1(O)CCC(c2nccnc2Cl)CC1.CC1(O)CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.CC1(O)CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.O=C(c1ccc(O)cc1)c1nc2ccccc2[nH]1.O=C(c1ccc(O)cc1)c1nc2ccccc2[nH]1.O=C1CCC(c2nccnc2Cl)CC1.O=CO[O-].O=CO[O-].[Cs+].[Cs+].[Cs+].[Cs+].[H-].[H-]
• InChI: InChI=1S/2C25H24N4O3.2C14H10N2O2.2C11H15ClN2O.C10H11ClN2O.2CH2O3.3CH4.4Cs.2H/c2*1-25(31)12-10-16(11-13-25)21-24(27-15-14-26-21)32-18-8-6-17(7-9-18)22(30)23-28-19-4-2-3-5-20(19)29-23;2*17-10-7-5-9(6-8-10)13(18)14-15-11-3-1-2-4-12(11)16-14;2*1-11(15)4-2-8(3-5-11)9-10(12)14-7-6-13-9;11-10-9(12-5-6-13-10)7-1-3-8(14)4-2-7;2*2-1-4-3;;;;;;;;;/h2*2-9,14-16,31H,10-13H2,1H3,(H,28,29);2*1-8,17H,(H,15,16);2*6-8,15H,2-5H2,1H3;5-7H,1-4H2;2*1,3H;3*1H4;;;;;;/q;;;;;;;;;;;;4*+1;2*-1/p-2
• InChIKey: XLKDEIKGKVFONJ-UHFFFAOYSA-L
• XLogP: 9.02
• TPSA: 567.53 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 33
• Rotatable Bonds: 19
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2701.35
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetracesium;bis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxy-4-methylcyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);4-(3-chloropyrazin-2-yl)cyclohexan-1-one;bis(4-(3-chloropyrazin-2-yl)-1-methylcyclohexan-1-ol);hydride;methane;oxido formate?

The IUPAC name of tetracesium;bis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxy-4-methylcyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);4-(3-chloropyrazin-2-yl)cyclohexan-1-one;bis(4-(3-chloropyrazin-2-yl)-1-methylcyclohexan-1-ol);hydride;methane;oxido formate (CID 157476857) is tetracesium;bis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxy-4-methylcyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);4-(3-chloropyrazin-2-yl)cyclohexan-1-one;bis(4-(3-chloropyrazin-2-yl)-1-methylcyclohexan-1-ol);hydride;methane;oxido formate.

What is the SMILES notation for tetracesium;bis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxy-4-methylcyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);4-(3-chloropyrazin-2-yl)cyclohexan-1-one;bis(4-(3-chloropyrazin-2-yl)-1-methylcyclohexan-1-ol);hydride;methane;oxido formate?

The canonical SMILES for tetracesium;bis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxy-4-methylcyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);4-(3-chloropyrazin-2-yl)cyclohexan-1-one;bis(4-(3-chloropyrazin-2-yl)-1-methylcyclohexan-1-ol);hydride;methane;oxido formate is C.C.C.CC1(O)CCC(c2nccnc2Cl)CC1.CC1(O)CCC(c2nccnc2Cl)CC1.CC1(O)CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.CC1(O)CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.O=C(c1ccc(O)cc1)c1nc2ccccc2[nH]1.O=C(c1ccc(O)cc1)c1nc2ccccc2[nH]1.O=C1CCC(c2nccnc2Cl)CC1.O=CO[O-].O=CO[O-].[Cs+].[Cs+].[Cs+].[Cs+].[H-].[H-].

What is the InChIKey of tetracesium;bis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxy-4-methylcyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);4-(3-chloropyrazin-2-yl)cyclohexan-1-one;bis(4-(3-chloropyrazin-2-yl)-1-methylcyclohexan-1-ol);hydride;methane;oxido formate?

The InChIKey is XLKDEIKGKVFONJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H24N4O3.2C14H10N2O2.2C11H15ClN2O.C10H11ClN2O.2CH2O3.3CH4.4Cs.2H/c2*1-25(31)12-10-16(11-13-25)21-24(27-15-14-26-21)32-18-8-6-17(7-9-18)22(30)23-28-19-4-2-3-5-20(19)29-23;2*17-10-7-5-9(6-8-10)13(18)14-15-11-3-1-2-4-12(11)16-14;2*1-11(15)4-2-8(3-5-11)9-10(12)14-7-6-13-9;11-10-9(12-5-6-13-10)7-1-3-8(14)4-2-7;2*2-1-4-3;;;;;;;;;/h2*2-9,14-16,31H,10-13H2,1H3,(H,28,29);2*1-8,17H,(H,15,16);2*6-8,15H,2-5H2,1H3;5-7H,1-4H2;2*1,3H;3*1H4;;;;;;/q;;;;;;;;;;;;4*+1;2*-1/p-2.

What are the key properties of tetracesium;bis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxy-4-methylcyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);4-(3-chloropyrazin-2-yl)cyclohexan-1-one;bis(4-(3-chloropyrazin-2-yl)-1-methylcyclohexan-1-ol);hydride;methane;oxido formate?

tetracesium;bis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxy-4-methylcyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);4-(3-chloropyrazin-2-yl)cyclohexan-1-one;bis(4-(3-chloropyrazin-2-yl)-1-methylcyclohexan-1-ol);hydride;methane;oxido formate has a molecular weight of 2701.35 g/mol, XLogP of 9.02, 19 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tetracesium;bis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxy-4-methylcyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);4-(3-chloropyrazin-2-yl)cyclohexan-1-one;bis(4-(3-chloropyrazin-2-yl)-1-methylcyclohexan-1-ol);hydride;methane;oxido formate is sourced from PubChem (CID 157476857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).